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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 2
BKCSDE 35(2)
February 20, 2014

Title	Calculated and Experimental UV and IR Spectra of Oligo-para-phenylenes
Author	Kwangyong Park, Tae-Won Lee, Min-Ju Yoon, Jong-In Choe
Keywords	Oligo-p-phenylene, DFT B3LYP, HOMO and LUMO, UV, IR
Abstract	The quantum mechanical properties of a series of oligo-para-phenylenes (2-11) were characterized using DFT B3LYP/6-311G(d,p) calculations. The global minimum among the various torsional conformers of an oligo-pphenylene is calculated to be a twist conformation. A less stable planar conformation, in which all the dihedral angles in oligo-p-phenylene are restricted to be planar, has also been calculated. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of the two different conformations (twisted and planar) of the oligo-p-phenylenes were analyzed. The energy differences between the HOMOs and LUMOs of the substrates are in accord with the maximum absorption peaks of the experimental UV spectra of 2-6. The calculated normal vibrational modes of 2-6 were comparable with their experimental IR spectra.
Page	531 - 538
Full Text	PDF

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